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Fluorine in PDB 1lqf: Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor

Enzymatic activity of Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor

All present enzymatic activity of Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor:
3.1.3.48;

Protein crystallography data

The structure of Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor, PDB code: 1lqf was solved by E.Asante-Appiah, S.Patel, C.Dufresne, G.Scapin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.00 / 2.50
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 186.866, 154.421, 64.598, 90.00, 94.56, 90.00
R / Rfree (%) 22.8 / 28.6

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Fluorine atom in the Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor (pdb code 1lqf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 16 binding sites of Fluorine where determined in the Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor, PDB code: 1lqf:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 16 in 1lqf

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Fluorine binding site 1 out of 16 in the Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor


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Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F802

b:89.7
occ:1.00
 F30 A:BGD802 0.0 89.7 1.0
C29 A:BGD802 1.4 90.5 1.0
F31 A:BGD802 2.3 90.8 1.0
P32 A:BGD802 2.4 92.7 1.0
C28 A:BGD802 2.5 87.3 1.0
O35 A:BGD802 2.7 92.6 1.0
C27 A:BGD802 2.9 83.7 1.0
O33 A:BGD802 3.2 92.7 1.0
O34 A:BGD802 3.8 92.0 1.0
C25 A:BGD802 3.8 84.7 1.0
C26 A:BGD802 4.4 80.3 1.0
C24 A:BGD802 5.0 81.6 1.0

Fluorine binding site 2 out of 16 in 1lqf

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Fluorine binding site 2 out of 16 in the Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F802

b:90.8
occ:1.00
 F31 A:BGD802 0.0 90.8 1.0
C29 A:BGD802 1.4 90.5 1.0
F30 A:BGD802 2.3 89.7 1.0
P32 A:BGD802 2.4 92.7 1.0
C28 A:BGD802 2.5 87.3 1.0
O33 A:BGD802 2.7 92.7 1.0
C25 A:BGD802 3.0 84.7 1.0
O34 A:BGD802 3.3 92.0 1.0
O35 A:BGD802 3.8 92.6 1.0
C27 A:BGD802 3.8 83.7 1.0
C24 A:BGD802 4.4 81.6 1.0
C26 A:BGD802 5.0 80.3 1.0

Fluorine binding site 3 out of 16 in 1lqf

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Fluorine binding site 3 out of 16 in the Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F802

b:40.1
occ:1.00
 F46 A:BGD802 0.0 40.1 1.0
C45 A:BGD802 1.4 39.8 1.0
F47 A:BGD802 2.2 40.6 1.0
P48 A:BGD802 2.4 39.6 1.0
O A:HOH3068 2.5 37.7 1.0
C44 A:BGD802 2.5 39.5 1.0
O50 A:BGD802 2.8 36.5 1.0
C41 A:BGD802 3.0 39.3 1.0
O51 A:BGD802 3.0 41.3 1.0
CA A:GLY720 3.5 22.6 1.0
CG A:GLN762 3.5 30.4 1.0
O49 A:BGD802 3.8 38.1 1.0
CE2 A:PHE682 3.8 41.0 1.0
N A:GLY720 3.8 23.5 1.0
C43 A:BGD802 3.8 38.8 1.0
CZ A:PHE682 3.9 40.9 1.0
CB A:GLN762 4.0 30.2 1.0
CD2 A:PHE682 4.1 42.9 1.0
CE1 A:PHE682 4.2 39.0 1.0
N A:ARG721 4.4 23.1 1.0
CG A:PHE682 4.4 41.2 1.0
C A:GLY720 4.5 24.6 1.0
CD1 A:PHE682 4.5 37.8 1.0
C40 A:BGD802 4.5 37.7 1.0
N A:PHE682 4.5 42.0 1.0
CD A:GLN762 4.7 31.6 1.0
NE2 A:GLN766 4.8 38.4 1.0
CG1 A:ILE719 4.9 27.4 1.0
NE A:ARG721 4.9 20.8 1.0
CA A:PHE682 4.9 43.0 1.0

Fluorine binding site 4 out of 16 in 1lqf

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Fluorine binding site 4 out of 16 in the Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F802

b:40.6
occ:1.00
 F47 A:BGD802 0.0 40.6 1.0
C45 A:BGD802 1.4 39.8 1.0
F46 A:BGD802 2.2 40.1 1.0
C44 A:BGD802 2.4 39.5 1.0
P48 A:BGD802 2.5 39.6 1.0
O51 A:BGD802 2.8 41.3 1.0
C43 A:BGD802 2.9 38.8 1.0
O49 A:BGD802 3.1 38.1 1.0
CB A:ASP681 3.4 49.0 1.0
NH2 A:ARG721 3.4 19.5 1.0
CE1 A:PHE682 3.6 39.0 1.0
CD1 A:PHE682 3.7 37.8 1.0
C41 A:BGD802 3.7 39.3 1.0
O A:HOH3068 3.8 37.7 1.0
O50 A:BGD802 3.8 36.5 1.0
CA A:ASP681 3.9 45.5 1.0
N A:PHE682 3.9 42.0 1.0
CZ A:PHE682 4.0 40.9 1.0
CZ A:ARG721 4.1 20.5 1.0
NE A:ARG721 4.2 20.8 1.0
C A:ASP681 4.2 43.2 1.0
CG A:PHE682 4.2 41.2 1.0
C42 A:BGD802 4.4 40.9 1.0
CE2 A:PHE682 4.5 41.0 1.0
CD2 A:PHE682 4.6 42.9 1.0
CG A:ASP681 4.6 53.4 1.0
OD2 A:ASP681 4.8 56.5 1.0
CA A:PHE682 4.8 43.0 1.0
C40 A:BGD802 4.9 37.7 1.0

Fluorine binding site 5 out of 16 in 1lqf

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Fluorine binding site 5 out of 16 in the Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:67.8
occ:1.00
 F30 B:BGD803 0.0 67.8 1.0
C29 B:BGD803 1.4 67.3 1.0
F31 B:BGD803 2.3 68.8 1.0
P32 B:BGD803 2.4 69.1 1.0
C28 B:BGD803 2.5 63.5 1.0
O35 B:BGD803 2.8 67.7 1.0
C27 B:BGD803 3.0 60.0 1.0
O33 B:BGD803 3.1 69.5 1.0
CD B:ARG547 3.7 45.2 1.0
C25 B:BGD803 3.7 61.1 1.0
O34 B:BGD803 3.8 70.8 1.0
CG B:ARG547 4.1 40.2 1.0
C26 B:BGD803 4.5 53.6 1.0
NE B:ARG547 4.5 51.6 1.0
C24 B:BGD803 4.9 56.4 1.0

Fluorine binding site 6 out of 16 in 1lqf

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Fluorine binding site 6 out of 16 in the Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:68.8
occ:1.00
 F31 B:BGD803 0.0 68.8 1.0
C29 B:BGD803 1.4 67.3 1.0
F30 B:BGD803 2.3 67.8 1.0
P32 B:BGD803 2.4 69.1 1.0
C28 B:BGD803 2.5 63.5 1.0
O33 B:BGD803 2.7 69.5 1.0
C25 B:BGD803 2.8 61.1 1.0
O34 B:BGD803 3.1 70.8 1.0
CD B:ARG547 3.5 45.2 1.0
O35 B:BGD803 3.8 67.7 1.0
C27 B:BGD803 3.8 60.0 1.0
NE B:ARG547 3.9 51.6 1.0
C24 B:BGD803 4.3 56.4 1.0
CG B:ARG547 4.6 40.2 1.0
O B:HOH3498 4.9 30.1 1.0

Fluorine binding site 7 out of 16 in 1lqf

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Fluorine binding site 7 out of 16 in the Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:22.0
occ:1.00
 F46 B:BGD803 0.0 22.0 1.0
C45 B:BGD803 1.4 21.1 1.0
F47 B:BGD803 2.2 23.4 1.0
C44 B:BGD803 2.4 22.5 1.0
P48 B:BGD803 2.5 23.3 1.0
O B:HOH3150 2.6 16.3 1.0
C41 B:BGD803 2.7 24.6 1.0
O50 B:BGD803 3.1 13.0 1.0
O51 B:BGD803 3.1 22.9 1.0
CG B:GLN762 3.3 19.5 1.0
CA B:GLY720 3.6 12.0 1.0
CE2 B:PHE682 3.7 22.5 1.0
CZ B:PHE682 3.7 24.8 1.0
N B:GLY720 3.8 13.3 1.0
C43 B:BGD803 3.8 21.1 1.0
CB B:GLN762 3.8 21.4 1.0
O49 B:BGD803 3.9 18.4 1.0
CD2 B:PHE682 4.1 22.5 1.0
CE1 B:PHE682 4.1 23.5 1.0
C40 B:BGD803 4.2 22.4 1.0
CD B:GLN762 4.3 19.3 1.0
CG B:PHE682 4.5 25.2 1.0
CD1 B:PHE682 4.5 26.3 1.0
CG1 B:ILE719 4.6 8.4 1.0
OE1 B:GLN762 4.6 19.6 1.0
C B:GLY720 4.7 15.6 1.0
N B:ARG721 4.7 13.0 1.0
N B:PHE682 4.9 31.2 1.0
C42 B:BGD803 5.0 20.7 1.0

Fluorine binding site 8 out of 16 in 1lqf

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Fluorine binding site 8 out of 16 in the Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F803

b:23.4
occ:1.00
 F47 B:BGD803 0.0 23.4 1.0
C45 B:BGD803 1.4 21.1 1.0
F46 B:BGD803 2.2 22.0 1.0
C44 B:BGD803 2.3 22.5 1.0
P48 B:BGD803 2.5 23.3 1.0
O B:HOH3150 2.8 16.3 1.0
O51 B:BGD803 2.9 22.9 1.0
C43 B:BGD803 3.0 21.1 1.0
O49 B:BGD803 3.1 18.4 1.0
C41 B:BGD803 3.5 24.6 1.0
CE1 B:PHE682 3.5 23.5 1.0
CB B:ASP681 3.6 39.3 1.0
O B:HOH3316 3.7 50.7 1.0
NH2 B:ARG721 3.7 19.2 1.0
CD1 B:PHE682 3.7 26.3 1.0
O50 B:BGD803 3.9 13.0 1.0
CZ B:PHE682 3.9 24.8 1.0
N B:PHE682 4.0 31.2 1.0
CA B:ASP681 4.0 33.6 1.0
NE B:ARG721 4.2 13.4 1.0
CG B:PHE682 4.2 25.2 1.0
CZ B:ARG721 4.3 11.7 1.0
C B:ASP681 4.3 33.0 1.0
C42 B:BGD803 4.4 20.7 1.0
CE2 B:PHE682 4.4 22.5 1.0
CD2 B:PHE682 4.5 22.5 1.0
C40 B:BGD803 4.7 22.4 1.0
CA B:PHE682 4.8 28.9 1.0
CG B:ASP681 4.9 44.5 1.0

Fluorine binding site 9 out of 16 in 1lqf

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Fluorine binding site 9 out of 16 in the Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F804

b:98.0
occ:1.00
 F30 C:BGD804 0.0 98.0 1.0
C29 C:BGD804 1.4 98.1 1.0
F31 C:BGD804 2.3 98.9 1.0
P32 C:BGD804 2.4 0.0 1.0
C28 C:BGD804 2.5 94.8 1.0
O33 C:BGD804 2.8 0.0 1.0
C27 C:BGD804 2.9 92.3 1.0
O35 C:BGD804 2.9 0.0 1.0
O34 C:BGD804 3.8 0.0 1.0
C25 C:BGD804 3.8 91.7 1.0
O C:HOH3418 3.9 38.0 1.0
C26 C:BGD804 4.3 89.0 1.0

Fluorine binding site 10 out of 16 in 1lqf

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Fluorine binding site 10 out of 16 in the Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Structure of PTP1B in Complex with A Peptidic Bisphosphonate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F804

b:98.9
occ:1.00
 F31 C:BGD804 0.0 98.9 1.0
C29 C:BGD804 1.4 98.1 1.0
F30 C:BGD804 2.3 98.0 1.0
P32 C:BGD804 2.4 0.0 1.0
C28 C:BGD804 2.5 94.8 1.0
O C:HOH3418 2.8 38.0 1.0
O33 C:BGD804 2.9 0.0 1.0
NH2 C:ARG547 2.9 77.6 1.0
O34 C:BGD804 2.9 0.0 1.0
CZ C:ARG547 3.1 77.5 1.0
C25 C:BGD804 3.3 91.7 1.0
NH1 C:ARG547 3.4 78.1 1.0
C27 C:BGD804 3.5 92.3 1.0
NE C:ARG547 3.7 74.9 1.0
O35 C:BGD804 3.8 0.0 1.0
CD C:ARG547 4.6 67.8 1.0
C24 C:BGD804 4.6 88.8 1.0
C26 C:BGD804 4.7 89.0 1.0

Reference:

E.Asante-Appiah, S.Patel, C.Dufresne, P.Roy, Q.Wang, V.Patel, R.W.Friesen, C.Ramachandran, J.W.Becker, Y.Leblanc, B.P.Kennedy, G.Scapin. The Structure of Ptp-1B in Complex with A Peptide Inhibitor Reveals An Alternative Binding Mode For Bisphosphonates. Biochemistry V. 41 9043 2002.
ISSN: ISSN 0006-2960
PubMed: 12119018
DOI: 10.1021/BI0259554
Page generated: Wed Jul 31 11:48:50 2024

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